Chemical Properties of Dixyrazine M (O-desalkyl-), monoacetylated

InChI

InChI=1S/C24H31N3O2S/c1-19(17-26-13-11-25(12-14-26)15-16-29-20(2)28)18-27-21-7-3-5-9-23(21)30-24-10-6-4-8-22(24)27/h3-10,19H,11-18H2,1-2H3

InChI Key

JMKZUSPFNSRQHY-UHFFFAOYSA-N

Formula

C24H31N3O2S

SMILES

CC(=O)OCCN1CCN(CC(C)CN2c3ccccc3Sc3ccccc32)CC1

Molecular Weight¹

425.59

• ω : Acentric Factor.
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.8648		Relay (1.0) Calculated Property
ΔfG°	248.67	kJ/mol	Relay (1.0-beta) Calculated Property
ΔfH°gas	-216.94	kJ/mol	Relay (1.0) Calculated Property
ΔvapH°	142.91	kJ/mol	Relay (1.0) Calculated Property
IE	7.02	eV	Relay (1.0) Calculated Property
log10WS	-4.20		Relay (1.0) Calculated Property
logPoct/wat	4.106		Crippen Calculated Property
McVol	333.510	ml/mol	McGowan Calculated Property
Pc	1125.88	kPa	Relay (1.0-beta) Calculated Property
Inp	[3350.00; 3350.00]
Inp	3350.00		NIST
Inp	3350.00		NIST
Tboil	774.51	K	Relay (1.0) Calculated Property
Tc	1021.16	K	Relay (1.0) Calculated Property
Tfus	389.44	K	Relay (1.0) Calculated Property
Vc	1.188	m3/kmol	Relay (1.0) Calculated Property

Similar Compounds

Find more compounds similar to Dixyrazine M (O-desalkyl-), monoacetylated.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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